def build_cgmodel(rosetta_scoring):
# Set values for the parameters in our coarse grained model:
polymer_length = 2
backbone_lengths = [1]
sidechain_lengths = [1]
sidechain_positions = [0]
include_bond_forces = False # NOTE: By default bonds are constrained to their equilibrium lengths, even when this variable is set to False, unless 'constrain_bonds'=False
constrain_bonds = True
include_bond_angle_forces = False
include_nonbonded_forces = True
include_torsion_forces = False
# Particle properties
mass = 100.0 * unit.amu
masses = {'backbone_bead_masses': mass, 'sidechain_bead_masses': mass}
bond_length = 1.0 * unit.angstrom
bond_lengths = {
'bb_bb_bond_length': bond_length,
'bb_sc_bond_length': bond_length,
'sc_sc_bond_length': bond_length
}
bond_force_constant = 0.0 * unit.kilocalorie_per_mole / unit.nanometer / unit.nanometer
bond_force_constants = {
'bb_bb_bond_k': bond_force_constant,
'bb_sc_bond_k': bond_force_constant,
'sc_sc_bond_k': bond_force_constant
}
r_min = bond_length
sigma = r_min / (2.0**(1 / 6))
sigmas = {'bb_sigma': sigma, 'sc_sigma': sigma}
epsilon = 0.2 * unit.kilocalorie_per_mole
epsilons = {'bb_eps': epsilon, 'sc_eps': epsilon}
exclusions = True
# Get positions from a local PDB file written by PyRosetta, and modified (by hand) to have a geometry where the nonbonded interactions are easy to evaluate
cgmodel = CGModel(polymer_length=polymer_length,
backbone_lengths=backbone_lengths,
sidechain_lengths=sidechain_lengths,
sidechain_positions=sidechain_positions,
masses=masses,
sigmas=sigmas,
epsilons=epsilons,
bond_lengths=bond_lengths,
include_nonbonded_forces=include_nonbonded_forces,
include_bond_forces=include_bond_forces,
include_bond_angle_forces=include_bond_angle_forces,
include_torsion_forces=include_torsion_forces,
rosetta_scoring=rosetta_scoring,
exclusions=exclusions,
constrain_bonds=constrain_bonds)
pyrosetta_sequence = ''.join([
str('X[' + str(monomer['monomer_name']) + ']')
for monomer in cgmodel.sequence
])
pose = pyrosetta.pose_from_sequence(pyrosetta_sequence)
pose.dump_pdb("test_pyrosetta.pdb")
cgmodel.positions = PDBFile("test_pyrosetta.pdb").getPositions()
cgmodel.topology = build_topology(cgmodel)
return (cgmodel, pose)
def build_cgmodel(rosetta_scoring):
# Set values for the parameters in our coarse grained model:
polymer_length = 2
backbone_lengths = [1]
sidechain_lengths = [0]
sidechain_positions = [0]
include_bond_forces = False # NOTE: By default bonds are constrained to their equilibrium lengths, even when this variable is set to False, unless 'constrain_bonds'=False
constrain_bonds = False
include_bond_angle_forces = False
include_nonbonded_forces = True
include_torsion_forces = False
# Particle properties
mass = 100.0 * unit.amu
masses = {'backbone_bead_masses': mass, 'sidechain_bead_masses': mass}
bond_length = 1.0 * unit.angstrom
bond_lengths = {
'bb_bb_bond_length': bond_length,
'bb_sc_bond_length': bond_length,
'sc_sc_bond_length': bond_length
}
bond_force_constant = 0.0 * unit.kilocalorie_per_mole / unit.nanometer / unit.nanometer
bond_force_constants = {
'bb_bb_bond_k': bond_force_constant,
'bb_sc_bond_k': bond_force_constant,
'sc_sc_bond_k': bond_force_constant
}
r_min = bond_length
sigma = r_min / (2.0**(1 / 6))
sigmas = {'bb_sigma': sigma, 'sc_sigma': sigma}
epsilon = 0.2 * unit.kilocalorie_per_mole
epsilons = {'bb_eps': epsilon, 'sc_eps': epsilon}
exclusions = False
# Get positions from a local PDB file written by PyRosetta, and modified (by hand) to have a geometry where the nonbonded interactions are easy to evaluate
positions = get_positions_from_pdbfile("openmm_init.pdb")
# Build a coarse grained model
cgmodel = CGModel(polymer_length=polymer_length,
backbone_lengths=backbone_lengths,
sidechain_lengths=sidechain_lengths,
sidechain_positions=sidechain_positions,
masses=masses,
sigmas=sigmas,
epsilons=epsilons,
bond_lengths=bond_lengths,
include_nonbonded_forces=include_nonbonded_forces,
include_bond_forces=include_bond_forces,
include_bond_angle_forces=include_bond_angle_forces,
include_torsion_forces=include_torsion_forces,
rosetta_scoring=rosetta_scoring,
exclusions=exclusions,
constrain_bonds=constrain_bonds,
positions=positions)
return (cgmodel)
A_list = []
Pf_list = []
E_list = []
S_list = []
C_list = []
for epsilon in epsilon_list:
epsilons = {'bb_eps': epsilon,'sc_eps': epsilon}
output_directory = str(str(output)+"/"+str(round(epsilon._value,2)))
if not os.path.exists(output_directory):
os.mkdir(output_directory)
output_data = str(str(output_directory)+"/output.nc")
# Build a coarse grained model using the positions for the initial structure
cgmodel = CGModel(polymer_length=polymer_length,backbone_lengths=backbone_lengths,sidechain_lengths=sidechain_lengths,sidechain_positions=sidechain_positions,masses=masses,sigmas=sigmas,epsilons=epsilons,bond_lengths=bond_lengths,bond_force_constants=bond_force_constants,torsion_force_constants=torsion_force_constants,equil_torsion_angles=equil_torsion_angles,torsion_periodicities=torsion_periodicities,include_nonbonded_forces=include_nonbonded_forces,include_bond_forces=include_bond_forces,include_bond_angle_forces=include_bond_angle_forces,include_torsion_forces=include_torsion_forces,constrain_bonds=constrain_bonds,positions=positions)
if os.path.exists(output_data):
# Search for existing data, and read it if possible
print("Reading replica exchange data")
replica_energies,replica_positions,replica_states = read_replica_exchange_data(system=cgmodel.system,topology=cgmodel.topology,temperature_list=temperature_list,output_data=output_data,print_frequency=print_frequency)
else:
# Run a replica exchange simulation with this cgmodel
replica_energies,replica_positions,replica_states = run_replica_exchange(cgmodel.topology,cgmodel.system,cgmodel.positions,temperature_list=temperature_list,simulation_time_step=simulation_time_step,total_simulation_time=total_simulation_time,print_frequency=print_frequency,output_data=output_data)
make_replica_pdb_files(cgmodel.topology,replica_positions)
native_structure = get_native_structure(replica_positions,replica_energies,temperature_list)
# Set parameters for definition/evaluation of native contacts
native_structure_contact_distance_cutoff = 1.05 * cgmodel.get_sigma(0) # This distance cutoff determines which nonbonded interactions are considered 'native' contacts
native_contact_cutoff_ratio = 1.1 # The distance ratio (in comparison with the distance of a contact in the native structure) below which a nonbonded interaction is considered 'native'
print("Epsilon = " + str(epsilon))
output_data = str(
str(top_directory) + '/eps_' + str(round(epsilon._value, 1)) +
'_sig_' + str(round(sigma._value, 1)) + '.nc')
sigmas = {
'bb_bb_sigma': sigma,
'bb_sc_sigma': sigma,
'sc_sc_sigma': sigma
}
epsilons = {
'bb_bb_eps': epsilon,
'bb_sc_eps': epsilon,
'sc_sc_eps': epsilon
}
cgmodel = CGModel(sigmas=sigmas,
epsilons=epsilons,
bond_lengths=bond_lengths)
if not os.path.exists(output_data):
success = False
while not success:
try:
replica_energies, replica_positions, replica_states = run_replica_exchange(
cgmodel.topology,
cgmodel.system,
cgmodel.positions,
temperature_list=temperature_list,
simulation_time_step=simulation_time_step,
total_simulation_time=total_simulation_time,
print_frequency=print_frequency,
output_data=output_data)
success = True
bond_length = 1.0 * unit.angstrom
bond_lengths = {'bb_bb_bond_length': bond_length,'bb_sc_bond_length': bond_length,'sc_sc_bond_length': bond_length}
bond_force_constant = 0 * unit.kilojoule_per_mole / unit.nanometer / unit.nanometer
bond_force_constants = {'bb_bb_bond_k': bond_force_constant, 'bb_sc_bond_k': bond_force_constant, 'sc_sc_bond_k': bond_force_constant}
epsilon = 0.5 * unit.kilocalorie_per_mole
epsilons = {'bb_bb_eps': epsilon,'sc_sc_eps': epsilon}
sigmas = {'bb_bb_sigma': bond_length,'sc_sc_sigma': bond_length}
bond_angle_force_constant = 9.9e5 * unit.kilojoule_per_mole / unit.radian / unit.radian
bond_angle_force_constants = {'bb_bb_bb_angle_k': bond_angle_force_constant,'bb_bb_sc_angle_k': bond_angle_force_constant}
equil_bond_angle = 120.0*(3.14/180.0)
equil_bond_angles = {'bb_bb_bb_angle_0': equil_bond_angle}
positions = PDBFile("init.pdb").getPositions()
cgmodel = CGModel(polymer_length=polymer_length,backbone_lengths=backbone_lengths,sidechain_lengths=sidechain_lengths,sidechain_positions=sidechain_positions,masses=masses,sigmas=sigmas,epsilons=epsilons,bond_lengths=bond_lengths,bond_force_constants=bond_force_constants,bond_angle_force_constants=bond_angle_force_constants,equil_bond_angles=equil_bond_angles,include_nonbonded_forces=include_nonbonded_forces,include_bond_forces=include_bond_forces,include_bond_angle_forces=include_bond_angle_forces,include_torsion_forces=include_torsion_forces,constrain_bonds=constrain_bonds,positions=positions,exclusions=False)
model_angle_list = cgmodel.bond_angle_list
angle_list = []
for angle in model_angle_list:
if all([cgmodel.get_particle_type(i) == "backbone" for i in angle]):
angle_list.append(angle)
bond_angles = []
trajectory = md.load("init.pdb")
for angle in angle_list:
traj_angles = md.compute_angles(trajectory,[angle])
for sample in traj_angles:
bond_angles.append(sample[0])
run_simulation(cgmodel,output_directory,total_simulation_time,simulation_time_step,1.0*unit.kelvin,20,output_pdb="output.pdb",output_data="output.dat")
for bb_bb_bb_equil_bond_angle in bb_bb_bb_equil_bond_angles:
print("Performing simulations for a coarse grained model")
print("with bb_bb_bb bond angles of " +
str(round(bb_bb_bb_equil_bond_angle * 180.0 / 3.1415, 1)) +
" degrees")
equil_bond_angle = 120
equil_bond_angles = {
'bb_bb_bb_angle_0': bb_bb_bb_equil_bond_angle,
'bb_bb_sc_angle_0': equil_bond_angle,
'bb_sc_sc_angle_0': equil_bond_angle,
'sc_sc_sc_angle_0': equil_bond_angle,
'sc_bb_sc_angle_0': equil_bond_angle,
'sc_sc_bb_angle_0': equil_bond_angle
}
cgmodel = CGModel(
equil_bond_angles=equil_bond_angles,
bond_angle_force_constants=bond_angle_force_constants,
include_torsion_forces=False)
output_data = str(
str(top_directory) + "/bond_angle_" +
str(round(bb_bb_bb_equil_bond_angle, 2)) + "_" +
str(polymer_length) + ".nc")
if not os.path.exists(output_data):
success = False
while not success:
try:
replica_energies, replica_positions, replica_states = run_replica_exchange(
cgmodel.topology,
cgmodel.system,
cgmodel.positions,
temperature_list=temperature_list,
simulation_time_step=simulation_time_step,
}
sigma = 2.5 * bond_length
#sigma_list = [ (1.5 + i*0.1) * bond_length for i in range(grid_size)]
epsilon = 0.05 * unit.kilocalorie_per_mole
sigmas = {'bb_bb_sigma': sigma, 'bb_sc_sigma': sigma, 'sc_sc_sigma': sigma}
epsilons = {'bb_bb_eps': epsilon, 'bb_sc_eps': epsilon, 'sc_sc_eps': epsilon}
cgmodel = CGModel(polymer_length=polymer_length,
backbone_lengths=backbone_lengths,
sidechain_lengths=sidechain_lengths,
sidechain_positions=sidechain_positions,
masses=masses,
sigmas=sigmas,
epsilons=epsilons,
bond_lengths=bond_lengths,
bond_force_constants=bond_force_constants,
bond_angle_force_constants=bond_angle_force_constants,
torsion_force_constants=torsion_force_constants,
equil_bond_angles=equil_bond_angles,
equil_torsion_angles=equil_torsion_angles,
include_nonbonded_forces=include_nonbonded_forces,
include_bond_forces=include_bond_forces,
include_bond_angle_forces=include_bond_angle_forces,
include_torsion_forces=include_torsion_forces,
constrain_bonds=constrain_bonds)
ensemble = get_ensemble(cgmodel, low_energy=True)
energies = []
index = 1
for pose in ensemble:
cgmodel.positions = pose
cgmodel.simulation = build_mm_simulation(cgmodel.topology, cgmodel.system,
def build_cgmodel(rosetta_scoring):
# Set values for the parameters in our coarse grained model:
polymer_length = 2
backbone_lengths = [1]
sidechain_lengths = [1]
sidechain_positions = [0]
include_bond_forces = False # NOTE: By default bonds are constrained to their equilibrium lengths, even when this variable is set to False, unless 'constrain_bonds'=False
constrain_bonds = True
include_bond_angle_forces = True
include_nonbonded_forces = True
include_torsion_forces = True
# Particle properties
mass = 100.0 * unit.amu
masses = {'backbone_bead_masses': mass, 'sidechain_bead_masses': mass}
bond_length = 1.0 * unit.angstrom
bond_lengths = {
'bb_bb_bond_length': bond_length,
'bb_sc_bond_length': bond_length,
'sc_sc_bond_length': bond_length
}
bond_force_constant = 0.0 * unit.kilocalorie_per_mole / unit.nanometer / unit.nanometer
bond_force_constants = {
'bb_bb_bond_k': bond_force_constant,
'bb_sc_bond_k': bond_force_constant,
'sc_sc_bond_k': bond_force_constant
}
r_min = bond_length
sigma = r_min / (2.0**(1 / 6))
sigmas = {'bb_sigma': sigma, 'sc_sigma': sigma}
epsilon = 10.0 * unit.kilocalorie_per_mole
epsilons = {'bb_eps': epsilon, 'sc_eps': epsilon}
exclusions = True
# Bond angle properties
bond_angle_force_constant = 2 * unit.kilocalorie_per_mole / unit.radian / unit.radian
bond_angle_force_constants = {
'bb_bb_sc_angle_k': bond_angle_force_constant
}
equil_bond_angle = 90.0 * (3.141 / 180.0)
equil_bond_angles = {'bb_bb_sc_angle_0': equil_bond_angle}
# Torsion properties
torsion_force_constant = 3 * unit.kilocalorie_per_mole / unit.radian / unit.radian
torsion_force_constants = {'sc_bb_bb_sc_torsion_k': torsion_force_constant}
torsion_periodicity = 1
torsion_periodicities = {'sc_bb_bb_sc_period': torsion_periodicity}
equil_torsion_angle = 0.0 * (3.141 / 180.0)
equil_torsion_angles = {'sc_bb_bb_sc_torsion_0': equil_torsion_angle}
# Get positions from a local PDB file written by PyRosetta, and modified (by hand) to have a geometry where the nonbonded interactions are easy to evaluate
cgmodel = CGModel(polymer_length=polymer_length,
backbone_lengths=backbone_lengths,
sidechain_lengths=sidechain_lengths,
sidechain_positions=sidechain_positions,
masses=masses,
sigmas=sigmas,
epsilons=epsilons,
bond_lengths=bond_lengths,
include_nonbonded_forces=include_nonbonded_forces,
include_bond_forces=include_bond_forces,
include_bond_angle_forces=include_bond_angle_forces,
include_torsion_forces=include_torsion_forces,
rosetta_scoring=rosetta_scoring,
exclusions=exclusions,
constrain_bonds=constrain_bonds,
equil_torsion_angles=equil_torsion_angles,
torsion_force_constants=torsion_force_constants,
torsion_periodicities=torsion_periodicities,
equil_bond_angles=equil_bond_angles,
bond_angle_force_constants=bond_angle_force_constants)
pyrosetta_sequence = ''.join([
str('X[' + str(monomer['monomer_name']) + ']')
for monomer in cgmodel.sequence
])
res_file_list = list(
set([
str(str(monomer['monomer_name']) + ".params")
for monomer in cgmodel.sequence
]))
res_file_list = " ".join(res_file_list)
assign_mm_atom_properties_with_cgopenmm_cgmodel(cgmodel)
exit()
pose = pyrosetta.pose_from_sequence(pyrosetta_sequence)
for residue_index in range(pose.total_residue()):
print(pose.residue(residue_index))
exit()
pose.dump_pdb("test_pyrosetta.pdb")
cgmodel.positions = PDBFile("test_pyrosetta.pdb").getPositions()
cgmodel.topology = build_topology(cgmodel)
return (cgmodel, pose)
import os, timeit
import numpy as np
import matplotlib.pyplot as pyplot
from simtk import unit
from simtk.openmm.app.pdbfile import PDBFile
from foldamers.cg_model.cgmodel import CGModel
from foldamers.parameters.secondary_structure import *
positions = PDBFile(str(str(os.getcwd().split('examples')[0])+"ensembles/12_1_1_0/helix.pdb")).getPositions()
cgmodel = CGModel(positions=positions)
pitch,radius,monomers_per_turn,residual = get_helical_parameters(cgmodel)
print(pitch,radius,monomers_per_turn,residual)
cgmodel = orient_along_z_axis(cgmodel)
show_helical_fit(cgmodel)
p2 = calculate_p2(cgmodel)
print(p2)
exit()
os.mkdir(output_directory)
output_data=str(str(os.getcwd().split('examples')[0])+"examples/homopolymer_heat_capacity_varying_simulation_time/output/output5.0.nc")
# OpenMM simulation settings
print_frequency = 5 # Number of steps to skip when printing output
total_simulation_time = 15.0 * unit.nanosecond # Units = picoseconds
simulation_time_step = 5.0 * unit.femtosecond
total_steps = round(total_simulation_time.__div__(simulation_time_step))
# Yank (replica exchange) simulation settings
number_replicas = 30
min_temp = 5.0 * unit.kelvin
max_temp = 100.0 * unit.kelvin
temperature_list = get_temperature_list(min_temp,max_temp,number_replicas)
cgmodel = CGModel()
if not os.path.exists(output_data):
replica_energies,replica_positions,replica_states = run_replica_exchange(cgmodel.topology,cgmodel.system,cgmodel.positions,temperature_list=temperature_list,simulation_time_step=simulation_time_step,total_simulation_time=total_simulation_time,print_frequency=print_frequency,output_data=output_data)
else:
print("Reading simulation data.")
replica_energies,replica_positions,replica_states = read_replica_exchange_data(system=cgmodel.system,topology=cgmodel.topology,temperature_list=temperature_list,output_data=output_data,print_frequency=print_frequency)
configurations,energies = get_decorrelated_samples(replica_positions,replica_energies,temperature_list)
max_num_samples = 0
for traj in configurations:
if len(traj) > max_num_samples:
max_num_samples = len(traj)
pitch_kn = np.zeros((len(configurations),max_num_samples))
'epsilons': epsilons,
'sigmas': sigmas
}
monomer_types = [A, B]
sequence = [A, A, A, B, A, A, A, B, A, A, A, B]
polymer_length = len(sequence)
cgmodel = CGModel(polymer_length=polymer_length,
bond_force_constants=bond_force_constants,
bond_angle_force_constants=bond_angle_force_constants,
torsion_force_constants=torsion_force_constants,
equil_bond_angles=equil_bond_angles,
equil_torsion_angles=equil_torsion_angles,
include_nonbonded_forces=include_nonbonded_forces,
include_bond_forces=include_bond_forces,
include_bond_angle_forces=include_bond_angle_forces,
include_torsion_forces=include_torsion_forces,
constrain_bonds=constrain_bonds,
heteropolymer=True,
monomer_types=monomer_types,
sequence=sequence)
if not os.path.exists(output_data):
replica_energies, replica_positions, replica_states = run_replica_exchange(
cgmodel.topology,
cgmodel.system,
cgmodel.positions,
temperature_list=temperature_list,
simulation_time_step=simulation_time_step,
total_simulation_time=total_simulation_time,
os.mkdir(top_directory)
# OpenMM simulation settings
print_frequency = 20 # Number of steps to skip when printing output
total_simulation_time = 1.0 * unit.nanosecond # Units = picoseconds
simulation_time_step = 5.0 * unit.femtosecond
total_steps = round(total_simulation_time.__div__(simulation_time_step))
# Yank (replica exchange) simulation settings
number_replicas = 10
min_temp = 10.0 * unit.kelvin
max_temp = 50.0 * unit.kelvin
temperature_list = get_temperature_list(min_temp, max_temp, number_replicas)
print("Using " + str(len(temperature_list)) + " replicas.")
cgmodel = CGModel()
output_data = str(str(top_directory) + "/output.nc")
if not os.path.exists(output_data):
replica_energies, replica_positions, replica_states = run_replica_exchange(
cgmodel.topology,
cgmodel.system,
cgmodel.positions,
temperature_list=temperature_list,
simulation_time_step=simulation_time_step,
total_simulation_time=total_simulation_time,
print_frequency=print_frequency,
output_data=output_data)
else:
replica_energies, replica_positions, replica_states = read_replica_exchange_data(
system=cgmodel.system,
for i in range(sigma_increments)
]
df_ij_list = []
ddf_ij_list = []
Delta_u_list = []
dDelta_u_list = []
Delta_s_list = []
dDelta_s_list = []
C_v_list = []
dC_v_list = []
for sigma in sigma_list:
output_data = str(str(top_directory) + "/rep_ex_" + str(sigma) + ".nc")
sigmas = {'bb_bb_sigma': sigma, 'bb_sc_sigma': sigma, 'sc_sc_sigma': sigma}
cgmodel = CGModel(sigmas=sigmas)
if not os.path.exists(output_data):
print(
"Performing simulations and free energy analysis for a coarse grained model"
)
print("with sigma values of " + str(sigma))
replica_energies, replica_positions, replica_states = run_replica_exchange(
cgmodel.topology,
cgmodel.system,
cgmodel.positions,
temperature_list=temperature_list,
simulation_time_step=simulation_time_step,
total_simulation_time=total_simulation_time,
print_frequency=print_frequency,
output_data=output_data)
steps_per_stage = round(total_steps / exchange_attempts)
# OpenMM simulation settings
print_frequency = 20 # Number of steps to skip when printing output
total_simulation_time = 5.0 * unit.nanosecond # Units = picoseconds
simulation_time_step = 5.0 * unit.femtosecond
total_steps = round(total_simulation_time.__div__(simulation_time_step))
# Yank (replica exchange) simulation settings
output_data = str(str(top_directory) + "/output.nc")
number_replicas = 30
min_temp = 10.0 * unit.kelvin
max_temp = 200.0 * unit.kelvin
temperature_list = get_temperature_list(min_temp, max_temp, number_replicas)
print("Using " + str(len(temperature_list)) + " replicas.")
cgmodel = CGModel()
model_torsion_list = cgmodel.torsion_list
torsion_list = []
for torsion in model_torsion_list:
if all([cgmodel.get_particle_type(i) == "backbone" for i in torsion]):
torsion_list.append(torsion)
torsions_list = []
bin_counts_list = []
torsion_force_constant_list = [0.001 * 10**i for i in range(grid_size)]
for constant in torsion_force_constant_list:
torsion_force_constants = {'bb_bb_bb_bb_torsion_k': constant}
cgmodel = CGModel(torsion_force_constants=torsion_force_constants)
bond_lengths = {'bb_bb_bond_length': bond_length,'bb_sc_bond_length': bond_length,'sc_sc_bond_length': bond_length}
C_v_list = []
dC_v_list = []
folding_T_list = []
sigma_list = [ (2.5 + i*0.1) * bond_length for i in range(grid_size)]
epsilon_list = [ unit.Quantity((0.05 + i*0.025),unit.kilocalorie_per_mole) for i in range(grid_size)]
for sigma in sigma_list:
for epsilon in epsilon_list:
print("Sigma = "+str(sigma))
print("Epsilon = "+str(epsilon))
output_data = str(str(top_directory)+'/eps_'+str(round(epsilon._value,1))+'_sig_'+str(round(sigma._value,1))+'.nc')
sigmas = {'bb_bb_sigma': sigma,'bb_sc_sigma': sigma,'sc_sc_sigma': sigma}
epsilons = {'bb_bb_eps': epsilon,'bb_sc_eps': epsilon,'sc_sc_eps': epsilon}
cgmodel = CGModel(sigmas=sigmas,epsilons=epsilons,bond_lengths=bond_lengths)
if not os.path.exists(output_data):
replica_energies,replica_positions,replica_states = run_replica_exchange(cgmodel.topology,cgmodel.system,cgmodel.positions,temperature_list=temperature_list,simulation_time_step=simulation_time_step,total_simulation_time=total_simulation_time,print_frequency=print_frequency,output_data=output_data)
minimum_energy_structure = get_minimum_energy_pose(cgmodel.topology,replica_energies,replica_positions)
else:
replica_energies,replica_positions,replica_states = read_replica_exchange_data(system=cgmodel.system,topology=cgmodel.topology,temperature_list=temperature_list,output_data=output_data,print_frequency=print_frequency)
C_v,dC_v,new_temperature_list = get_heat_capacity(replica_energies,temperature_list,num_intermediate_states=1)
C_v_list.append(C_v)
dC_v_list.append(dC_v)
folding_T_list.append(new_temperature_list[np.argmax(np.array([float(i) for i in C_v]))])
file_name = str(str(top_directory)+"/folding_T_eps_sig.png")
figure = pyplot.figure(1)
temperature_list = np.array([temperature for temperature in new_temperature_list])
x = np.unique([sigma.in_units_of(unit.nanometer)._value for sigma in sigma_list])
# OpenMM simulation settings
print_frequency = 20 # Number of steps to skip when printing output
total_simulation_time = 0.5 * unit.nanosecond # Units = picoseconds
simulation_time_step = 5.0 * unit.femtosecond
total_steps = round(total_simulation_time.__div__(simulation_time_step))
# Yank (replica exchange) simulation settings
output_data = str(str(top_directory) + "/output.nc")
number_replicas = 30
min_temp = 10.0 * unit.kelvin
max_temp = 200.0 * unit.kelvin
temperature_list = get_temperature_list(min_temp, max_temp, number_replicas)
print("Using " + str(len(temperature_list)) + " replicas.")
cgmodel = CGModel(positions=native_structure)
model_angle_list = cgmodel.bond_angle_list
angle_list = []
for angle in model_angle_list:
if all([cgmodel.get_particle_type(i) == "backbone" for i in angle]):
angle_list.append(angle)
bond_angle_list = []
bin_counts_list = []
bond_angle_force_constant_list = [
unit.Quantity((0.001 * 10**i),
unit.kilocalorie_per_mole / unit.radian / unit.radian)
for i in range(grid_size)
]
def build_cgmodel():
# Set values for the parameters in our coarse grained model:
polymer_length = 3
backbone_lengths = [1]
sidechain_lengths = [1]
sidechain_positions = [0]
include_bond_forces = False # NOTE: Bonds are constrained to their equilibrium lengths, by default, even when this variable is set to False.
include_bond_angle_forces = False
include_nonbonded_forces = True
include_torsion_forces = False
rosetta_scoring = True
# Particle properties
mass = 100.0 * unit.amu
masses = {'backbone_bead_masses': mass, 'sidechain_bead_masses': mass}
bond_length = 1.0 * unit.angstrom
bond_lengths = {
'bb_bb_bond_length': bond_length,
'bb_sc_bond_length': bond_length,
'sc_sc_bond_length': bond_length
}
bond_force_constant = 0.0 * unit.kilocalorie_per_mole / unit.nanometer / unit.nanometer
bond_force_constants = {
'bb_bb_bond_k': bond_force_constant,
'bb_sc_bond_k': bond_force_constant,
'sc_sc_bond_k': bond_force_constant
}
r_min = bond_length
sigma = r_min / (2.0**(1 / 6))
sigmas = {'bb_bb_sigma': sigma, 'sc_sc_sigma': sigma}
epsilon = 0.2 * unit.kilocalorie_per_mole
epsilons = {'bb_bb_eps': epsilon, 'sc_sc_eps': epsilon}
# Bond angle properties
bond_angle_force_constant = 2 * unit.kilocalorie_per_mole / unit.radian / unit.radian
bond_angle_force_constants = {
'bb_bb_bb_angle_k': bond_angle_force_constant,
'bb_bb_sc_angle_k': bond_angle_force_constant
}
equil_bond_angle = 120.0 * (3.141 / 180.0)
equil_bond_angles = {
'bb_bb_bb_angle_0': equil_bond_angle,
'bb_bb_sc_angle_0': equil_bond_angle
}
# Torsion properties
torsion_force_constant = 3
torsion_force_constants = {
'bb_bb_bb_bb_torsion_k': torsion_force_constant,
'sc_bb_bb_sc_torsion_k': 0.0,
'bb_bb_bb_sc_torsion_k': 0.0,
'sc_bb_bb_bb_torsion_k': 0.0
}
torsion_periodicity = 3
torsion_periodicities = {
'bb_bb_bb_bb_period': torsion_periodicity,
'sc_bb_bb_sc_period': 0,
'bb_bb_bb_sc_period': 0,
'sc_bb_bb_bb_period': 0
}
equil_torsion_angle = 0.0 * (3.141 / 180.0)
equil_torsion_angles = {
'bb_bb_bb_bb_torsion_0': equil_torsion_angle,
'sc_bb_bb_sc_torsion_0': 0.0,
'bb_bb_bb_sc_torsion_0': 0.0,
'sc_bb_bb_bb_torsion_0': 0.0
}
# Build a coarse grained model
cgmodel = CGModel(polymer_length=polymer_length,
backbone_lengths=backbone_lengths,
sidechain_lengths=sidechain_lengths,
sidechain_positions=sidechain_positions,
masses=masses,
sigmas=sigmas,
epsilons=epsilons,
bond_lengths=bond_lengths,
bond_force_constants=bond_force_constants,
bond_angle_force_constants=bond_angle_force_constants,
torsion_force_constants=torsion_force_constants,
equil_bond_angles=equil_bond_angles,
equil_torsion_angles=equil_torsion_angles,
include_nonbonded_forces=include_nonbonded_forces,
include_bond_forces=include_bond_forces,
include_bond_angle_forces=include_bond_angle_forces,
include_torsion_forces=include_torsion_forces,
rosetta_scoring=rosetta_scoring,
torsion_periodicities=torsion_periodicities)
# Get positions by building a pose with PyRosetta
pyrosetta_sequence = ''.join([
str('X[' + str(monomer['monomer_name']) + ']')
for monomer in cgmodel.sequence
])
pose = pyrosetta.pose_from_sequence(pyrosetta_sequence)
pose.dump_pdb("init.pdb")
cgmodel.positions = PDBFile("init.pdb").getPositions()
cgmodel.topology = build_topology(cgmodel)
return (cgmodel)
# Get initial positions from local file
positions = PDBFile("helix.pdb").getPositions()
# Build a coarse grained model
cgmodel = CGModel(
polymer_length=polymer_length,
backbone_lengths=backbone_lengths,
sidechain_lengths=sidechain_lengths,
sidechain_positions=sidechain_positions,
masses=masses,
sigmas=sigmas,
epsilons=epsilons,
bond_lengths=bond_lengths,
bond_force_constants=bond_force_constants,
bond_angle_force_constants=bond_angle_force_constants,
torsion_force_constants=torsion_force_constants,
equil_bond_angles=equil_bond_angles,
equil_torsion_angles=equil_torsion_angles,
torsion_periodicities=torsion_periodicities,
include_nonbonded_forces=include_nonbonded_forces,
include_bond_forces=include_bond_forces,
include_bond_angle_forces=include_bond_angle_forces,
include_torsion_forces=include_torsion_forces,
constrain_bonds=constrain_bonds,
positions=positions,
)
# Run replica exchange simulations *if* there is not existing data in 'output_directory'.
# If there is data in 'output_directory', read that data instead.
if not os.path.exists(output_data) or overwrite_files == True:
replica_energies, replica_positions, replica_states = run_replica_exchange(
print_frequency = 5 # Number of steps to skip when printing output
total_simulation_time = 2.0 * unit.nanosecond # Units = picoseconds
simulation_time_step = 5.0 * unit.femtosecond
total_steps = round(total_simulation_time.__div__(simulation_time_step))
# Yank (replica exchange) simulation settings
output_data=str(str(top_directory)+"/output.nc")
number_replicas = 20
min_temp = 50.0 * unit.kelvin
max_temp = 300.0 * unit.kelvin
temperature_list = get_temperature_list(min_temp,max_temp,number_replicas)
print("Using "+str(len(temperature_list))+" replicas.")
if total_steps > 10000:
exchange_attempts = round(total_steps/1000)
else:
exchange_attempts = 10
cgmodel = CGModel()
if not os.path.exists(output_data):
replica_energies,replica_positions,replica_states = run_replica_exchange(cgmodel.topology,cgmodel.system,cgmodel.positions,temperature_list=temperature_list,simulation_time_step=simulation_time_step,total_simulation_time=total_simulation_time,print_frequency=print_frequency,output_data=output_data)
make_replica_pdb_files(cgmodel.topology,replica_positions)
else:
replica_energies,replica_positions,replica_states = read_replica_exchange_data(system=cgmodel.system,topology=cgmodel.topology,temperature_list=temperature_list,output_data=output_data,print_frequency=print_frequency)
C_v,dC_v,new_temperature_list = get_heat_capacity(replica_energies,temperature_list,num_intermediate_states=1)
calculate_C_v_fitness(C_v,new_temperature_list)
exit()
